Turkish Journal of Chemistry
Abstract
Density functional theory was employed to investigate a series of phthalocyanine derivatives, discovering the limitation when the expansion of the conjugated system was employed to improve the hyper-Rayleigh scattering response coefficient. Furthermore, an unusually C_{\infty v}-type octupolar population was found by electrostatic potential analysis. In addition, the dynamic and static hyper-Rayleigh scattering responses (\beta_{HRS}) were simulated using the coupled perturbed density functional theory, showing an increasing dynamic \beta_{HRS} value along with an increase in incident light energy.
DOI
10.3906/kim-1406-39
Keywords
Phthalocyanine, DFT, second-order NLO, dipolar moment, octupolar moment
First Page
1046
Last Page
1055
Recommended Citation
WANG, C, CHEN, C, ZHANG, Q, QI, D, & JIANG, J (2014). Nature of second-order nonlinear optical response in phthalocyanine derivatives: a density functional theory study. Turkish Journal of Chemistry 38 (6): 1046-1055. https://doi.org/10.3906/kim-1406-39
